3.8 Article

Detection of hydrogen using graphene

期刊

NANOSCALE RESEARCH LETTERS
卷 7, 期 -, 页码 1-14

出版社

SPRINGER
DOI: 10.1186/1556-276X-7-198

关键词

Graphene; DFTB; Hydrogen detection; HOMO-LUMO gap; Molecular dynamics

资金

  1. Offices of Fusion Energy Sciences (US DOE)
  2. ORNL LDRD
  3. ORISE SULI
  4. SC/TN-EPSCoR
  5. Scientific User Facilities Division, U.S. Department of Energy

向作者/读者索取更多资源

Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV. Results for reflection, transmission, and adsorption probabilities, as well as effects of a single adsorbed atom to the electronic properties of graphene, are obtained by the quantum-classical Monte Carlo molecular dynamics within a self-consistent-charge-density functional tight binding formalism We compare these results with those, distinctly different, obtained by the classical molecular dynamics. PACS: 61.80.Az, 61.48.Gh, 61.80.Jh, 34.50.Dy.

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